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发布时间：2019-03-10

论文类型：期刊论文

发表时间：2009-01-07

发表刊物：CHEMICAL PHYSICS

收录刊物：SCIE

卷号：355

期号：1

页面范围：31-36

ISSN号：0301-0104

关键字：(SiC)(12) cluster; Segregation of C and Si atoms; Density functional

摘要：The structures and relative stabilities of various plane and cage isomers of (SiC)(12) cluster have been systematically computed using density functional theory at the level of BLYP. A number of starting configurations were generated from the low-energy isomers of C-24 cluster via replacing 12 C atoms by Si atoms, which are D-6h planar structure, and the D-6d, D-2h, O-h, and D-4h symmetrical fullerene cages. The heterofullerene cage obeying six isolated squares rules are not the most preferred structural motif for (SiC)(12) cluster. The structural candidates with fully alternating Si-C arrangement are energetically unfavorable. Instead, the (SiC)(12) cluster tend to adopt plane, bowl, saddle, and highly distorted cage structures. In all cases, segregation of C atoms is a common feature. (C) 2008 Elsevier B.V. All rights reserved.